3-(4-hydroxyphenyl)-2-(oxane-4-carbonylamino)propanoic acid

C15H19NO5 — CID 43209785

IUPAC3-(4-hydroxyphenyl)-2-(oxane-4-carbonylamino)propanoic acid
SMILESO=C(NC(Cc1ccc(O)cc1)C(=O)O)C1CCOCC1
InChIInChI=1S/C15H19NO5/c17-12-3-1-10(2-4-12)9-13(15(19)20)16-14(18)11-5-7-21-8-6-11/h1-4,11,13,17H,5-9H2,(H,16,18)(H,19,20)
InChIKeySFSNYCPIZWSBQZ-UHFFFAOYSA-N
MW293.32 g/mol
LogP0.93
Rot. Bonds5

About 3-(4-hydroxyphenyl)-2-(oxane-4-carbonylamino)propanoic acid

3-(4-hydroxyphenyl)-2-(oxane-4-carbonylamino)propanoic acid (PubChem CID 43209785) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-2-(oxane-4-carbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-2-(oxane-4-carbonylamino)propanoic acid
PubChem CID43209785
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name3-(4-hydroxyphenyl)-2-(oxane-4-carbonylamino)propanoic acid
SMILESO=C(NC(Cc1ccc(O)cc1)C(=O)O)C1CCOCC1
InChIInChI=1S/C15H19NO5/c17-12-3-1-10(2-4-12)9-13(15(19)20)16-14(18)11-5-7-21-8-6-11/h1-4,11,13,17H,5-9H2,(H,16,18)(H,19,20)
InChIKeySFSNYCPIZWSBQZ-UHFFFAOYSA-N
XLogP0.93
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-(4-hydroxyphenyl)-2-[[(1S,3S)-3-sulfocyclopentanecarbonyl]amino]propanoic acid
CID 146875903
(2S)-3-(4-hydroxyphenyl)-2-[(1-propan-2-ylpiperidine-4-carbonyl)amino]propanoic acid
CID 72936509
(2S)-2-(cyclohex-3-ene-1-carbonylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 61152254
(2R)-3-(4-hydroxyphenyl)-2-(pyrrolidine-3-carbonylamino)propanoic acid
CID 104905636
(2S)-3-(4-hydroxyphenyl)-2-[(2-methyloxolane-3-carbonyl)amino]propanoic acid
CID 79754853
(2S)-3-(4-hydroxyphenyl)-2-(oxane-2-carbonylamino)propanoic acid
CID 62213856
(2R)-3-(4-hydroxyphenyl)-2-[(5-methyloxolane-3-carbonyl)amino]propanoic acid
CID 104979109
3-(4-hydroxyphenyl)-2-[[(3R)-piperidine-3-carbonyl]amino]propanoic acid
CID 81128319
cis-(1S,2R)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 40729381
N-[1-(4-hydroxyphenyl)propan-2-yl]oxolane-3-carboxamide
CID 75384504
2-(cyclooctanecarbonylamino)-3-phenylpropanoic acid
CID 120512134
methyl (2S)-3-(4-bromophenyl)-2-(oxane-4-carbonylamino)propanoate
CID 138985495

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-2-(oxane-4-carbonylamino)propanoic acid?
The IUPAC name of 3-(4-hydroxyphenyl)-2-(oxane-4-carbonylamino)propanoic acid (CID 43209785) is 3-(4-hydroxyphenyl)-2-(oxane-4-carbonylamino)propanoic acid.
What is the SMILES notation for 3-(4-hydroxyphenyl)-2-(oxane-4-carbonylamino)propanoic acid?
The canonical SMILES for 3-(4-hydroxyphenyl)-2-(oxane-4-carbonylamino)propanoic acid is O=C(NC(Cc1ccc(O)cc1)C(=O)O)C1CCOCC1.
What is the InChIKey of 3-(4-hydroxyphenyl)-2-(oxane-4-carbonylamino)propanoic acid?
The InChIKey is SFSNYCPIZWSBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c17-12-3-1-10(2-4-12)9-13(15(19)20)16-14(18)11-5-7-21-8-6-11/h1-4,11,13,17H,5-9H2,(H,16,18)(H,19,20).
What are the key properties of 3-(4-hydroxyphenyl)-2-(oxane-4-carbonylamino)propanoic acid?
3-(4-hydroxyphenyl)-2-(oxane-4-carbonylamino)propanoic acid has a molecular weight of 293.32 g/mol, XLogP of 0.93, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-2-(oxane-4-carbonylamino)propanoic acid is sourced from PubChem (CID 43209785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).